GENERAL INFO

Title: 000286652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15ClN2O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1375.59056952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1073 -1.0360 -0.7932 5.2714

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1262 -121.6326 -142.5554 -5.4646 1.3325 7.4535

JOB |

Energies

Energy Value Units
SCF Done: -1375.59055202 Eh
Zero-point correction 0.283760 Eh
Thermal correction to Energy 0.303208 Eh
Thermal correction to Enthalpy 0.304152 Eh
Thermal correction to Gibbs Free Energy 0.232317 Eh
Sum of electronic and zero-point Energies -1375.306793 Eh
Sum of electronic and thermal Energies -1375.287344 Eh
Sum of electronic and thermal Enthalpies -1375.286400 Eh
Sum of electronic and thermal Free Energies -1375.358235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1281 1.1094 0.5084 5.2713

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6124 -121.0772 -143.2218 4.6307 -2.0053 6.9298

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